Magnetic and electrical properties of benzene

Abstract

Ab initio calculations have been carried out to obtain an extensive set of electromagnetic response properties of benzene so as to provide a more complete picture of the responses to external fields by this prototype aromatic molecule. Permanent electrical moments and polarizabilities were obtained, and two moment representations of benzene's charge field are compared with the charge field obtained from the ab initio wavefunction. Chemical shielding tensors and the shielding polarizabilities have been calculated to provide a base of information for assessing electrical influence on chemical shifts. Magnetic susceptibilities and susceptibility polarizabilities are also among the properties discussed.